3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol

C31H41FN4O4 — CID 131724071

IUPAC3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol
SMILESCC1(C)CC(O)CC(C)(C)N1O.O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2.C9H19NO2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28;1-8(2)5-7(11)6-9(3,4)10(8)12/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28);7,11-12H,5-6H2,1-4H3
InChIKeyJCTXKQXPUWCLHL-UHFFFAOYSA-N
MW552.69 g/mol
LogP5.07
Rot. Bonds6

About 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol

3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol (PubChem CID 131724071) has the molecular formula C31H41FN4O4 and a molecular weight of 552.69 g/mol. Its IUPAC name is 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol.

Molecular Properties

Compound Name3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol
PubChem CID131724071
Molecular FormulaC31H41FN4O4
Molecular Weight552.69 g/mol
Exact Mass552.31
IUPAC Name3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol
SMILESCC1(C)CC(O)CC(C)(C)N1O.O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2.C9H19NO2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28;1-8(2)5-7(11)6-9(3,4)10(8)12/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28);7,11-12H,5-6H2,1-4H3
InChIKeyJCTXKQXPUWCLHL-UHFFFAOYSA-N
XLogP5.07
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.69
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol with MolForge

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Related Compounds

3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;methanol
CID 139147245
4-fluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide
CID 21428906
3-[1-[4,4-bis(4-fluorophenyl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one
CID 76966521
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide
CID 118950186
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]pyridin-1-ium-4-yl]-1H-benzimidazol-2-one bromide
CID 169446917
N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydronaphthalene-2-carboxamide
CID 53497783
trans-(1S,2S)-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
CID 53482017
1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
CID 18621486
N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 53482018
2-(5-fluoro-2-methoxyphenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid
CID 47000299
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
3-[1-[4-oxo-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 163321934

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol?
The IUPAC name of 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol (CID 131724071) is 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol.
What is the SMILES notation for 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol?
The canonical SMILES for 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol is CC1(C)CC(O)CC(C)(C)N1O.O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1.
What is the InChIKey of 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol?
The InChIKey is JCTXKQXPUWCLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2.C9H19NO2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28;1-8(2)5-7(11)6-9(3,4)10(8)12/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28);7,11-12H,5-6H2,1-4H3.
What are the key properties of 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol?
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol has a molecular weight of 552.69 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol is sourced from PubChem (CID 131724071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).